5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]

C50H29N3O — CID 166898671

About 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]

5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] (PubChem CID 166898671) has the molecular formula C50H29N3O and a molecular weight of 687.80 g/mol. Its IUPAC name is 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline].

Molecular Properties

• Compound Name: 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
• PubChem CID: 166898671
• Molecular Formula: C50H29N3O
• Molecular Weight: 687.80 g/mol
• Exact Mass: 687.23
• IUPAC Name: 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
• SMILES: c1ccc(-c2cc(-c3cccc4oc5ccccc5c34)nc(-c3nc4c(c5ccccc35)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C50H29N3O/c1-2-15-30(16-3-1)41-29-42(36-23-14-28-44-45(36)37-22-9-13-27-43(37)54-44)52-49(51-41)48-34-20-5-4-19-33(34)46-47(53-48)35-21-8-12-26-40(35)50(46)38-24-10-6-17-31(38)32-18-7-11-25-39(32)50/h1-29H
• InChIKey: ILJGTMGYPMFZIT-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.80
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

The IUPAC name of 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] (CID 166898671) is 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline].

What is the SMILES notation for 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

The canonical SMILES for 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] is c1ccc(-c2cc(-c3cccc4oc5ccccc5c34)nc(-c3nc4c(c5ccccc35)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.

What is the InChIKey of 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

The InChIKey is ILJGTMGYPMFZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O/c1-2-15-30(16-3-1)41-29-42(36-23-14-28-44-45(36)37-22-9-13-27-43(37)54-44)52-49(51-41)48-34-20-5-4-19-33(34)46-47(53-48)35-21-8-12-26-40(35)50(46)38-24-10-6-17-31(38)32-18-7-11-25-39(32)50/h1-29H.

What are the key properties of 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?

5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] has a molecular weight of 687.80 g/mol, XLogP of 12.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] is sourced from PubChem (CID 166898671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).